Gimondi, I;
Tribello, GA;
Salvalaglio, M;
(2018)
Building maps in collective variable space.
The Journal of Chemical Physics
, 149
(10)
, Article 104104. 10.1063/1.5027528.
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Abstract
Enhanced sampling techniques such as umbrella sampling and metadynamics are now routinely used to provide information on how the thermodynamic potential, or free energy, depends on a small number of collective variables (CVs). The free energy surfaces that one extracts by using these techniques provide a simplified or coarse-grained representation of the configurational ensemble. In this work, we discuss how auxiliary variables can be mapped in CV space. We show that maps of auxiliary variables allow one to analyze both the physics of the molecular system under investigation and the quality of the reduced representation of the system that is encoded in a set of CVs. We apply this approach to analyze the degeneracy of CVs and to compute entropy and enthalpy surfaces in CV space both for conformational transitions in alanine dipeptide and for phase transitions in carbon dioxide molecular crystals under pressure.
| Type: | Article |
|---|---|
| Title: | Building maps in collective variable space |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.5027528 |
| Publisher version: | https://doi.org/10.1063/1.5027528 |
| Language: | English |
| Additional information: | This is the published version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10057827 |
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